ID: ALA2048067

Max Phase: Preclinical

Molecular Formula: C27H52N2O6S

Molecular Weight: 532.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)OCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC

Standard InChI:  InChI=1S/C27H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(31)35-19-20-36-22-23(28)26(32)29-24(21-30)27(33)34-2/h23-24,30H,3-22,28H2,1-2H3,(H,29,32)/t23-,24-/m0/s1

Standard InChI Key:  PCQNZFBQEIJLCN-ZEQRLZLVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 532.79

Molecular Weight (Monoisotopic): 532.3546

AlogP: 4.50

#Rotatable Bonds: 25

Polar Surface Area: 127.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.71

CX Basic pKa: 8.06

CX LogP: 5.28

CX LogD: 4.54

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: 0.15

References

1. Salunke DB, Shukla NM, Yoo E, Crall BM, Balakrishna R, Malladi SS, David SA..  (2012)  Structure-activity relationships in human Toll-like receptor 2-specific monoacyl lipopeptides.,  55  (7): [PMID:22385476] [10.1021/jm3000533]

Source

Source(1):

• Scientific Literature